GENERAL INFO

Title: metazosulfuron_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431165
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18ClN7O7S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2351.09334519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0765 5.2206 -1.7915 10.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6054 -195.2297 -201.2819 9.0784 -9.5969 0.0351

JOB |

Energies

Energy Value Units
SCF Done: -2351.09334519 Eh
Zero-point correction 0.358497 Eh
Thermal correction to Energy 0.388327 Eh
Thermal correction to Enthalpy 0.389271 Eh
Thermal correction to Gibbs Free Energy 0.297167 Eh
Sum of electronic and zero-point Energies -2350.734848 Eh
Sum of electronic and thermal Energies -2350.705019 Eh
Sum of electronic and thermal Enthalpies -2350.704074 Eh
Sum of electronic and thermal Free Energies -2350.796179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0765 5.2206 -1.7915 10.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6054 -195.2297 -201.2819 9.0784 -9.5969 0.0351

JOB |

Energies

Energy Value Units
SCF Done: -2351.09334519 Eh

Energy Value Units
HF -2351.0933452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0765 5.2206 -1.7915 10.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6054 -195.2297 -201.2819 9.0784 -9.5969 0.0351

JOB |

Energies

Energy Value Units
SCF Done: -2351.09334519 Eh

Energy Value Units
HF -2351.0933452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0765 5.2206 -1.7915 10.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6054 -195.2297 -201.2819 9.0784 -9.5969 0.0351

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2351.25736808 Eh

Energy Value Units
HF -2351.2573681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1161 4.9523 -1.6721 10.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0620 -194.2778 -199.8585 8.9512 -9.0068 -0.1686

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